1-(propyldisulfanyl)propane

• ChemBase ID: 150124
• Molecular Formular: C6H14S2
• Molecular Mass: 150.30536
• Monoisotopic Mass: 150.05369245
• SMILES: CCCSSCCC
• Canonical SMILES: CCCSSCCC
• InChI: InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
• InChIKey: ALVPFGSHPUPROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propyldisulfanyl)propane
• IUPAC Traditional name: propyl disulfide
• Synonyms: Dipropyl disulfide; Dipropyl disulfide; Propyl disulfide; Propyl disulfide; n-Propyl disulfide; Di-n-propyl disulfide; 二丙基二硫; 二丙基二硫醚; 二丙基二硫; 二丙基二硫醚

Database IDs

• CAS Number: 629-19-6
• EC Number: 211-079-8
• MDL Number: MFCD00009378
• Beilstein Number: 969200
• PubChem SID: 24901568; 24848938; 24867239; 162244286
• PubChem CID: 12377
• FEMA ID: 3228
• Council of Europe Number: 540
• Flavis Number: 12.014

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.057268
• LogD (pH = 7.4): 3.057268
• Log P: 3.057268
• Molar Refractivity: 45.6368 cm^3
• Polarizability: 17.959818 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -86 °C(lit.); -86°C
• Boiling Point: 193-194°C; 195-196 °C(lit.)
• Flash Point: 147.2 °F; 64 °C; 64°C(147°F)
• Density: 0.96 g/mL at 25 °C(lit.); 0.960
• Refractive Index: 1.4967; n20/D 1.497(lit.); n20/D 1.498
• Organoleptic: green; herbaceous; alliaceous (onion, garlic); earthy

Safety Information

• RTECS: JO1955000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37-51/53
• Safety Statements: 23-26-37-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Hazard statements: H319-H335-H227-H401-H411
• GHS Precautionary statements: P210-P261-P280-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥97.0% (GC); 98%; 99%
• Grade: FG; Halal; Kosher; NI; purum
• Linear Formula: CH3CH2CH2SSCH2CH2CH3

DETAILS

Sigma Aldrich - 149225

Packaging
25 g in glass bottle

Sigma Aldrich - W322806

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in comp drum